4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide

C18H21F3N4O2S — CID 133339613

IUPAC4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(c1cccnc1)N1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H21F3N4O2S/c1-13(14-3-2-6-23-12-14)24-7-9-25(10-8-24)15-4-5-17(28(22,26)27)16(11-15)18(19,20)21/h2-6,11-13H,7-10H2,1H3,(H2,22,26,27)
InChIKeyRGPDLCOMLLLDSH-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.63
Rot. Bonds4

About 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide

4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133339613) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133339613
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(c1cccnc1)N1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H21F3N4O2S/c1-13(14-3-2-6-23-12-14)24-7-9-25(10-8-24)15-4-5-17(28(22,26)27)16(11-15)18(19,20)21/h2-6,11-13H,7-10H2,1H3,(H2,22,26,27)
InChIKeyRGPDLCOMLLLDSH-UHFFFAOYSA-N
XLogP2.63
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(2-(4-(3-cyano-5-trifluoromethylphenyl)piperazin-1-yl)ethyl)cyclohexyl)-3-pyridinesulfonic amide
CID 10142798
N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)cyclohexyl)pyridine-3-sulfonamide
CID 44435100
N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]methanesulfonamide
CID 5156859
3-Pyridyl{[3-(trifluoromethyl)phenyl]sulfonyl}amine
CID 697901
N-methyl-4-[4-(3-methylphenyl)-1-piperazinyl]-3-pyridinesulfonamide
CID 901951
4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-1-piperazinyl}-N-methyl-3-pyridinesulfonamide
CID 1214441
{4-[(2-Pyridin-3-ylpiperidin-1-yl)sulfonyl]phenyl}amine
CID 2770922
N-(2-methylpropyl)-5-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)pyridine-2-sulfonamide
CID 118526824
Piperazine moiety, 3
CID 57339811
N-(4-{[4-(4-pyridylmethyl)piperazino]sulfonyl}phenyl)acetamide
CID 1341058

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 133339613) is 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(c1cccnc1)N1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RGPDLCOMLLLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-13(14-3-2-6-23-12-14)24-7-9-25(10-8-24)15-4-5-17(28(22,26)27)16(11-15)18(19,20)21/h2-6,11-13H,7-10H2,1H3,(H2,22,26,27).
What are the key properties of 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 414.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133339613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).